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2,5-Bis(1,1,3,3-tetramethylbutyl)hydroquinone
2,5-Bis(1,1,3,3-tetramethylbutyl)hydroquinone ID: API-42773
CAS:903-19-5
Supplier:APIchem

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SMILES:Oc1c(C(CC(C)(C)C)(C)C)cc(O)c(C(CC(C)(C)C)(C)C)c1	ChemMol.com
FORMULA: C22H38O2
MASS: 334.5359
EXACT MASS: 334.2871805
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   C   3    2.0000     3.4641     0.0000 
   C   4    3.4641     2.0000     4.0000     0.0000 
   C   5    2.6457     4.3589     1.0000     5.0000     0.0000 
   C   6    4.3589     2.6458     5.0000     1.0000     6.0000     0.0000 
   C   7    3.6055     4.5826     1.7320     5.5678     1.0000     6.5574 
   C   8    4.5826     3.6056     5.5678     1.7320     6.5574     1.0000 
   C   9    1.7320     2.6458     1.0000     3.0000     2.0000     4.0000 
   C  10    2.6457     1.7321     3.0000     1.0000     4.0000     2.0000 
   C  11    2.9093     3.0880     1.0000     4.1231     1.4142     5.0990 
   C  12    1.2393     4.0576     1.0000     4.1231     1.4142     5.0990 
   C  13    3.0880     2.9094     4.1231     1.0000     5.0990     1.4142 
   C  14    4.0576     1.2393     4.1231     1.0000     5.0990     1.4142 
   C  15    1.0000     3.0000     1.7320     2.6457     2.6457     3.6055 
   C  16    2.9999     1.0001     2.6457     1.7320     3.6055     2.6457 
   C  17    2.6457     1.7321     1.7320     2.6457     2.6457     3.6055 
   C  18    1.7320     2.6458     2.6457     1.7320     3.6055     2.6457 
   C  19    4.5826     5.0000     2.6458     6.2450     2.0000     7.2111 
   C  20    3.9663     5.5372     2.3941     6.3765     1.4142     7.3751 
   C  21    3.5025     3.6524     1.5060     4.8311     1.4142     5.7972 
   C  22    5.0000     4.5826     6.2450     2.6457     7.2111     2.0000 
   C  23    5.5371     3.9664     6.3765     2.3941     7.3751     1.4142 
   C  24    3.6524     3.5026     4.8311     1.5060     5.7972     1.4142 
   H  25    2.9967     4.9779     1.5967     5.5866     0.6200     6.5860 
   H  26    2.1996     4.5429     1.0812     4.9303     0.6200     5.9239 
   H  27    4.9779     2.9967     5.5866     1.5967     6.5860     0.6200 
   H  28    4.5429     2.1997     4.9303     1.0812     5.9239     0.6200 
   H  29    2.7583     2.4901     1.1766     3.5248     1.9038     4.4927 
   H  30    3.4980     3.0021     1.6200     4.3156     1.9038     5.2559 
   H  31    3.1762     3.6933     1.1766     4.7270     1.0698     5.7083 
   H  32    1.7777     4.5353     1.1766     4.7270     1.0698     5.7083 
   H  33    1.0063     4.4985     1.6200     4.3156     1.9038     5.2559 
   H  34    0.8248     3.6234     1.1766     3.5248     1.9038     4.4927 
   H  35    2.4900     2.7584     3.5248     1.1766     4.4927     1.9038 
   H  36    3.0021     3.4981     4.3156     1.6200     5.2559     1.9038 
   H  37    3.6933     3.1763     4.7270     1.1766     5.7083     1.0698 
   H  38    4.5352     1.7777     4.7270     1.1766     5.7083     1.0698 
   H  39    4.4984     1.0063     4.3156     1.6200     5.2559     1.9038 
   H  40    3.6233     0.8248     3.5248     1.1766     4.4927     1.9038 
   H  41    3.1408     1.8397     1.8397     3.1408     2.6009     4.0601 
   H  42    1.8397     3.1409     3.1408     1.8397     4.0601     2.6009 
   H  43    4.5067     4.4739     2.5121     5.8323     2.0940     6.7780 
   H  44    2.8831     3.4445     0.8902     4.4028     1.0698     5.3882 
   H  45    3.5802     3.0975     1.6788     4.4266     1.9038     5.3655 
   H  46    4.1222     3.9477     2.1243     5.2976     1.9038     6.2412 
   H  47    4.5229     5.7362     2.8242     6.7368     1.9038     7.7289 
   H  48    4.2931     6.1363     2.9035     6.9032     1.9038     7.9032 
   H  49    3.4316     5.4023     2.0631     6.0584     1.0697     7.0581 
   H  50    5.1927     5.3371     3.2380     6.7056     2.6200     7.6540 
   H  51    4.7390     5.5456     2.9083     6.6898     2.0939     7.6699 
   H  52    3.4444     2.8832     4.4028     0.8902     5.3882     1.0698 
   H  53    3.0975     3.5803     4.4266     1.6788     5.3655     1.9038 
   H  54    3.9477     4.1223     5.2976     2.1243     6.2412     1.9038 
   H  55    5.7362     4.5229     6.7368     2.8242     7.7289     1.9038 
   H  56    6.1363     4.2931     6.9032     2.9035     7.9032     1.9038 
   H  57    5.4022     3.4317     6.0584     2.0631     7.0581     1.0697 
   H  58    4.4739     4.5067     5.8323     2.5121     6.7780     2.0939 
   H  59    5.3371     5.1928     6.7056     3.2380     7.6540     2.6200 
   H  60    5.5456     4.7390     6.6898     2.9083     7.6699     2.0938 
   H  61    0.6201     4.3434     2.6200     3.5192     3.2380     4.3318 
   H  62    4.3433     0.6200     3.5192     2.6200     4.3318     3.2380 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    7.2111     0.0000 
   C   9    2.6457     4.5826     0.0000 
   C  10    4.5826     2.6457     2.0000     0.0000 
   C  11    1.5060     5.8079     1.4142     3.1623     0.0000 
   C  12    2.3942     5.5016     1.4142     3.1623     2.0000     0.0000 
   C  13    5.8079     1.5060     3.1623     1.4142     4.4721     4.0000 
   C  14    5.5016     2.3942     3.1623     1.4142     4.0000     4.4721 
   C  15    3.4641     4.0000     1.0000     1.7320     2.3942     1.5060 
   C  16    4.0000     3.4641     1.7320     1.0000     2.5036     3.1196 
   C  17    3.0000     4.3589     1.0000     1.7320     1.5060     2.3942 
   C  18    4.3589     3.0000     1.7320     1.0000     3.1196     2.5036 
   C  19    1.0001     7.9373     3.4641     5.2915     2.1298     3.3859 
   C  20    1.0000     7.9619     3.3858     5.3785     2.4495     2.7320 
   C  21    1.0000     6.5275     2.1298     3.8823     0.7321     2.4495 
   C  22    7.9372     1.0000     5.2915     3.4641     6.5927     6.0445 
   C  23    7.9619     1.0000     5.3785     3.3858     6.5109     6.3975 
   C  24    6.5275     1.0000     3.8823     2.1298     5.2031     4.6484 
   H  25    1.0812     7.1127     2.5913     4.5875     1.9934     1.7679 
   H  26    1.5968     6.3974     1.9884     3.9399     1.8413     0.9736 
   H  27    7.1127     1.0813     4.5875     2.5913     5.6379     5.7127 
   H  28    6.3974     1.5968     3.9399     1.9884     4.9078     5.1506 
   H  29    2.1242     5.2246     1.0698     2.5815     0.6200     2.0939 
   H  30    1.6788     6.0357     1.9038     3.4095     0.6200     2.6200 
   H  31    0.8901     6.3982     1.9038     3.7556     0.6200     2.0939 
   H  32    2.0631     6.1215     1.9038     3.7556     2.0939     0.6200 
   H  33    2.9035     5.5514     1.9038     3.4095     2.6200     0.6200 
   H  34    2.8242     4.8818     1.0698     2.5815     2.0939     0.6200 
   H  35    5.2246     2.1242     2.5815     1.0698     3.9274     3.3800 
   H  36    6.0357     1.6788     3.4095     1.9038     4.7817     4.0478 
   H  37    6.3982     0.8901     3.7556     1.9038     5.0343     4.6200 
   H  38    6.1215     2.0631     3.7556     1.9038     4.6200     5.0343 
   H  39    5.5514     2.9035     3.4095     1.9038     4.0478     4.7817 
   H  40    4.8818     2.8242     2.5815     1.0698     3.3800     3.9274 
   H  41    2.7431     4.8708     1.4158     2.2901     1.2564     2.6815 
   H  42    4.8708     2.7431     2.2901     1.4158     3.6974     2.8388 
   H  43    1.1767     7.5460     3.1995     4.9081     1.7963     3.3757 
   H  44    1.1766     6.0657     1.5622     3.4258     0.3663     1.8576 
   H  45    1.6200     6.1472     2.0031     3.5214     0.6829     2.6778 
   H  46    1.1766     7.0137     2.7204     4.3791     1.3063     3.0526 
   H  47    1.1766     8.3652     3.7853     5.7474     2.6778     3.2837 
   H  48    1.6200     8.4534     3.9034     5.9033     3.0526     3.0891 
   H  49    1.1766     7.5879     3.0608     5.0589     2.3660     2.2169 
   H  50    1.6200     8.4157     4.0130     5.7745     2.6356     4.0028 
   H  51    1.1766     8.3563     3.8121     5.7166     2.5718     3.5075 
   H  52    6.0657     1.1766     3.4258     1.5622     4.6950     4.3274 
   H  53    6.1472     1.6200     3.5214     2.0031     4.8935     4.1524 
   H  54    7.0137     1.1766     4.3791     2.7204     5.7333     5.0258 
   H  55    8.3652     1.1766     5.7474     3.7853     6.9419     6.6767 
   H  56    8.4534     1.6200     5.9033     3.9034     6.9833     6.9672 
   H  57    7.5879     1.1766     5.0589     3.0608     6.1125     6.1682 
   H  58    7.5459     1.1766     4.9081     3.1995     6.2529     5.5616 
   H  59    8.4157     1.6200     5.7745     4.0130     7.1065     6.4363 
   H  60    8.3562     1.1766     5.7166     3.8121     6.9712     6.5505 
   H  61    4.2100     4.4187     2.2901     2.8292     3.5217     1.8239 
   H  62    4.4187     4.2100     2.8292     2.2901     2.9743     4.2335 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    2.5036     3.1196     0.0000 
   C  16    2.3942     1.5060     2.0000     0.0000 
   C  17    3.1196     2.5036     1.7320     1.0000     0.0000 
   C  18    1.5060     2.3942     1.0000     1.7320     2.0000     0.0000 
   C  19    6.5928     6.0445     4.3589     4.5826     3.6056     5.1962 
   C  20    6.5109     6.3975     4.0576     4.8916     3.8982     5.0195 
   C  21    5.2031     4.6484     3.0880     3.1736     2.1918     3.8476 
   C  22    2.1297     3.3858     4.5826     4.3589     5.1961     3.6055 
   C  23    2.4495     2.7320     4.8916     4.0576     5.0195     3.8982 
   C  24    0.7321     2.4495     3.1736     3.0880     3.8476     2.1918 
   H  25    5.6379     5.7126     3.1512     4.2225     3.2657     4.1347 
   H  26    4.9078     5.1506     2.4059     3.6997     2.8113     3.4019 
   H  27    1.9934     1.7679     4.2225     3.1512     4.1346     3.2657 
   H  28    1.8413     0.9736     3.6997     2.4059     3.4019     2.8113 
   H  29    3.9274     3.3800     2.0631     1.8848     0.8901     2.6488 
   H  30    4.7817     4.0478     2.9035     2.6112     1.6788     3.5256 
   H  31    5.0343     4.6200     2.8242     3.1229     2.1242     3.6354 
   H  32    4.6200     5.0343     2.1242     3.6354     2.8242     3.1229 
   H  33    4.0478     4.7817     1.6788     3.5256     2.9035     2.6112 
   H  34    3.3800     3.9274     0.8901     2.6488     2.0631     1.8848 
   H  35    0.6200     2.0939     1.8848     2.0631     2.6488     0.8901 
   H  36    0.6200     2.6200     2.6112     2.9035     3.5256     1.6788 
   H  37    0.6200     2.0939     3.1229     2.8242     3.6354     2.1242 
   H  38    2.0939     0.6200     3.6354     2.1242     3.1229     2.8242 
   H  39    2.6200     0.6200     3.5256     1.6788     2.6112     2.9035 
   H  40    2.0939     0.6200     2.6488     0.8901     1.8848     2.0631 
   H  41    3.6974     2.8388     2.2901     1.4158     0.6201     2.6200 
   H  42    1.2564     2.6815     1.4158     2.2901     2.6200     0.6201 
   H  43    6.2530     5.5616     4.1517     4.1339     3.1880     4.9156 
   H  44    4.6950     4.3274     2.4900     2.8242     1.8244     3.2937 
   H  45    4.8935     4.1524     3.0020     2.7204     1.7907     3.6340 
   H  46    5.7333     5.0258     3.6933     3.5967     2.6549     4.4191 
   H  47    6.9419     6.6767     4.5352     5.1761     4.1762     5.4699 
   H  48    6.9833     6.9672     4.4985     5.4634     4.4769     5.4811 
   H  49    6.1125     6.1682     3.6233     4.6725     3.7041     4.6087 
   H  50    7.1065     6.4363     4.9340     5.0104     4.0601     5.7415 
   H  51    6.9712     6.5505     4.6403     5.0675     4.0750     5.5322 
   H  52    0.3663     1.8576     2.8242     2.4900     3.2937     1.8244 
   H  53    0.6829     2.6778     2.7204     3.0020     3.6340     1.7907 
   H  54    1.3063     3.0526     3.5967     3.6933     4.4191     2.6549 
   H  55    2.6778     3.2837     5.1761     4.5352     5.4699     4.1762 
   H  56    3.0526     3.0891     5.4634     4.4985     5.4811     4.4769 
   H  57    2.3660     2.2169     4.6725     3.6233     4.6087     3.7041 
   H  58    1.7962     3.3756     4.1339     4.1517     4.9155     3.1879 
   H  59    2.6356     4.0028     5.0104     4.9340     5.7415     4.0601 
   H  60    2.5718     3.5074     5.0675     4.6402     5.5322     4.0750 
   H  61    2.9743     4.2335     1.4158     3.3533     3.1408     1.8397 
   H  62    3.5217     1.8239     3.3533     1.4158     1.8397     3.1408 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4143     0.0000 
   C  21    1.4142     2.0000     0.0000 
   C  22    8.7178     8.6251     7.3217     0.0000 
   C  23    8.6251     8.7626     7.2111     1.4142     0.0000 
   C  24    7.3218     7.2111     5.9343     1.4142     2.0000     0.0000 
   H  25    1.9884     0.9735     1.8412     7.7334     7.9501     6.3228 
   H  26    2.5914     1.7679     1.9934     6.9829     7.2624     5.5777 
   H  27    7.7334     7.9501     6.3228     1.9884     0.9736     1.8413 
   H  28    6.9829     7.2624     5.5777     2.5913     1.7679     1.9934 
   H  29    2.7204     3.0526     1.3063     6.0339     5.9061     4.6594 
   H  30    2.0031     2.6778     0.6830     6.8728     6.6686     5.5127 
   H  31    1.5622     1.8575     0.3663     7.1616     7.1183     5.7622 
   H  32    3.0608     2.2169     2.3660     6.6603     7.0147     5.2667 
   H  33    3.9034     3.0890     3.0526     6.0010     6.4883     4.6410 
   H  34    3.7853     3.2836     2.6778     5.4296     5.7809     4.0307 
   H  35    6.0340     5.9061     4.6594     2.7203     3.0526     1.3063 
   H  36    6.8729     6.6686     5.5127     2.0031     2.6778     0.6830 
   H  37    7.1616     7.1183     5.7622     1.5621     1.8575     0.3663 
   H  38    6.6604     7.0147     5.2667     3.0608     2.2169     2.3660 
   H  39    6.0010     6.4883     4.6410     3.9033     3.0890     3.0526 
   H  40    5.4296     5.7809     4.0307     3.7853     3.2836     2.6778 
   H  41    3.2069     3.7041     1.8244     5.7415     5.4699     4.4191 
   H  42    5.7415     5.4699     4.4191     3.2069     3.7041     1.8244 
   H  43    0.6200     1.9038     1.0698     8.3631     8.1911     6.9850 
   H  44    1.9038     2.0939     0.6200     6.8229     6.7959     5.4222 
   H  45    1.9038     2.6200     0.6201     6.9848     6.7779     5.6246 
   H  46    1.0697     2.0939     0.6201     7.8379     7.6540     6.4653 
   H  47    1.0698     0.6201     2.0938     9.0673     9.1306     7.6540 
   H  48    1.9039     0.6201     2.6200     9.0808     9.2786     7.6700 
   H  49    1.9038     0.6200     2.0938     8.2059     8.4243     6.7959 
   H  50    0.6200     1.9038     1.9038     9.2230     9.0673     7.8379 
   H  51    0.6200     1.0698     1.9037     9.1009     9.0807     7.6938 
   H  52    6.8230     6.7959     5.4222     1.9037     2.0939     0.6200 
   H  53    6.9849     6.7779     5.6246     1.9038     2.6200     0.6201 
   H  54    7.8379     7.6540     6.4653     1.0698     2.0939     0.6201 
   H  55    9.0673     9.1306     7.6540     1.0697     0.6201     2.0938 
   H  56    9.0808     9.2786     7.6700     1.9038     0.6201     2.6200 
   H  57    8.2059     8.4243     6.7959     1.9037     0.6200     2.0938 
   H  58    8.3631     8.1910     6.9849     0.6200     1.9037     1.0698 
   H  59    9.2231     9.0673     7.8379     0.6201     1.9038     1.9038 
   H  60    9.1009     9.0807     7.6938     0.6200     1.0697     1.9037 
   H  61    5.1928     4.5229     4.1222     4.7206     5.4023     3.4445 
   H  62    4.7206     5.4023     3.4445     5.1927     4.5229     4.1222 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    7.1777     6.5270     0.0000 
   H  28    6.5269     5.9121     0.7971     0.0000 
   H  29    2.5140     2.2093     5.0248     4.2900     0.0000 
   H  30    2.4209     2.4025     5.7574     4.9953     0.8768     0.0000 
   H  31    1.5478     1.6335     6.2524     5.5260     1.2400     0.8768 
   H  32    1.2440     0.4752     6.3199     5.7428     2.3532     2.6924 
   H  33    2.1183     1.3473     5.8755     5.3768     2.6924     3.2400 
   H  34    2.3393     1.5616     5.1085     4.5658     2.0000     2.6924 
   H  35    5.0248     4.2900     2.5141     2.2093     3.4085     4.2765 
   H  36    5.7574     4.9953     2.4210     2.4025     4.2765     5.1476 
   H  37    6.2525     5.5260     1.5478     1.6335     4.4721     5.3112 
   H  38    6.3199     5.7428     1.2439     0.4752     4.0000     4.6614 
   H  39    5.8755     5.3768     2.1182     1.3473     3.4364     4.0000 
   H  40    5.1085     4.5658     2.3393     1.5616     2.7600     3.4364 
   H  41    3.2087     2.8966     4.5512     3.7861     0.6981     1.2096 
   H  42    4.5512     3.7861     3.2087     2.8966     3.2512     4.1273 
   H  43    2.2573     2.7134     7.2795     6.5146     2.3292     1.5228 
   H  44    1.6334     1.5478     5.9387     5.2209     0.9593     0.8547 
   H  45    2.4024     2.4210     5.8652     5.1018     0.9854     0.1120 
   H  46    2.2093     2.5141     6.7421     5.9777     1.8060     0.9855 
   H  47    1.5616     2.3394     8.2874     7.5739     3.2974     2.7704 
   H  48    1.3473     2.1183     8.4870     7.8150     3.6473     3.2975 
   H  49    0.4752     1.2440     7.6482     6.9921     2.9210     2.7266 
   H  50    2.5854     3.2097     8.1562     7.3908     3.1930     2.3994 
   H  51    1.8923     2.6147     8.2092     7.4734     3.1850     2.5446 
   H  52    5.9387     5.2209     1.6335     1.5478     4.1310     4.9694 
   H  53    5.8652     5.1018     2.4025     2.4210     4.3875     5.2582 
   H  54    6.7421     5.9777     2.2094     2.5141     5.2081     6.0708 
   H  55    8.2875     7.5739     1.5617     2.3394     6.3480     7.1368 
   H  56    8.4870     7.8150     1.3473     2.1183     6.3711     7.1035 
   H  57    7.6482     6.9921     0.4752     1.2440     5.4989     6.2270 
   H  58    7.2795     6.5146     2.2573     2.7133     5.7192     6.5769 
   H  59    8.1562     7.3908     2.5855     3.2097     6.5622     7.4122 
   H  60    8.2092     7.4734     1.8923     2.6146     6.3934     7.2101 
   H  61    3.5494     2.7569     4.9407     4.5962     3.3410     4.1037 
   H  62    4.9407     4.5962     3.5494     2.7569     2.4280     2.7672 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.0000     0.0000 
   H  33    2.6924     0.8768     0.0000 
   H  34    2.3532     1.2400     0.8768     0.0000 
   H  35    4.4721     4.0000     3.4364     2.7600     0.0000 
   H  36    5.3112     4.6614     4.0000     3.4364     0.8768     0.0000 
   H  37    5.6087     5.2400     4.6614     4.0000     1.2400     0.8768 
   H  38    5.2400     5.6087     5.3112     4.4721     2.3532     2.6924 
   H  39    4.6614     5.3112     5.1476     4.2765     2.6924     3.2400 
   H  40    4.0000     4.4721     4.2765     3.4085     2.0000     2.6924 
   H  41    1.8543     3.0084     3.2488     2.4697     3.2512     4.1273 
   H  42    4.1880     3.4536     2.8184     2.2268     0.6981     1.2096 
   H  43    1.3404     3.1568     3.9436     3.6870     5.7193     6.5770 
   H  44    0.3418     1.8529     2.4704     2.0583     4.1310     4.9694 
   H  45    0.8547     2.7266     3.2974     2.7704     4.3875     5.2582 
   H  46    0.9594     2.9210     3.6473     3.2975     5.2081     6.0708 
   H  47    2.0583     2.8015     3.6778     3.8059     6.3480     7.1368 
   H  48    2.4705     2.5154     3.3521     3.6779     6.3711     7.1035 
   H  49    1.8529     1.6582     2.5154     2.8015     5.4989     6.2270 
   H  50    2.1134     3.6800     4.5233     4.3899     6.5622     7.4122 
   H  51    1.9628     3.0889     3.9611     3.9790     6.3935     7.2101 
   H  52    5.2715     4.9470     4.3957     3.7079     0.9593     0.8547 
   H  53    5.4232     4.7652     4.0974     3.5421     0.9854     0.1120 
   H  54    6.2758     5.6368     4.9521     4.4173     1.8060     0.9855 
   H  55    7.5401     7.2966     6.7144     6.0568     3.2974     2.7704 
   H  56    7.5968     7.5820     7.0780     6.3535     3.6473     3.2975 
   H  57    6.7273     6.7779     6.3153     5.5607     2.9210     2.7266 
   H  58    6.8013     6.1717     5.4794     4.9539     2.3292     1.5227 
   H  59    7.6623     7.0452     6.3433     5.8298     3.1930     2.3994 
   H  60    7.5556     7.1693     6.5399     5.9319     3.1850     2.5446 
   H  61    3.7962     2.3098     1.4620     1.4445     2.4280     2.7672 
   H  62    3.5449     4.6521     4.7287     3.8693     3.3410     4.1037 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.0000     0.0000 
   H  39    2.6924     0.8768     0.0000 
   H  40    2.3532     1.2400     0.8768     0.0000 
   H  41    4.1880     3.4536     2.8184     2.2268     0.0000 
   H  42    1.8543     3.0084     3.2488     2.4697     3.2401     0.0000 
   H  43    6.8014     6.1717     5.4794     4.9539     2.7290     5.4889 
   H  44    5.2715     4.9470     4.3957     3.7079     1.6191     3.8476 
   H  45    5.4232     4.7652     4.0974     3.5421     1.3156     4.2345 
   H  46    6.2758     5.6368     4.9521     4.4173     2.1918     5.0022 
   H  47    7.5401     7.2966     6.7144     6.0568     3.8982     5.9510 
   H  48    7.5968     7.5820     7.0780     6.3535     4.3090     5.8964 
   H  49    6.7273     6.7779     6.3153     5.5607     3.6074     5.0196 
   H  50    7.6623     7.0452     6.3433     5.8298     3.6055     6.3006 
   H  51    7.5556     7.1693     6.5399     5.9319     3.7269     6.0474 
   H  52    0.3418     1.8529     2.4704     2.0583     3.8476     1.6191 
   H  53    0.8547     2.7266     3.2974     2.7704     4.2345     1.3156 
   H  54    0.9594     2.9210     3.6473     3.2975     5.0022     2.1918 
   H  55    2.0583     2.8015     3.6778     3.8059     5.9510     3.8982 
   H  56    2.4705     2.5154     3.3521     3.6779     5.8964     4.3090 
   H  57    1.8529     1.6582     2.5154     2.8015     5.0196     3.6074 
   H  58    1.3404     3.1567     3.9435     3.6869     5.4888     2.7290 
   H  59    2.1134     3.6800     4.5233     4.3899     6.3006     3.6055 
   H  60    1.9628     3.0888     3.9610     3.9790     6.0473     3.7269 
   H  61    3.5449     4.6521     4.7287     3.8693     3.6740     1.7320 
   H  62    3.7962     2.3098     1.4620     1.4445     1.7320     3.6740 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    1.6640     0.0000 
   H  45    1.4143     0.8768     0.0000 
   H  46    0.5374     1.2400     0.8769     0.0000 
   H  47    1.6639     2.3532     2.6924     2.0000     0.0000 
   H  48    2.4531     2.6924     3.2401     2.6924     0.8769     0.0000 
   H  49    2.2910     2.0000     2.6923     2.3532     1.2400     0.8769 
   H  50    0.8768     2.4531     2.2911     1.4142     1.4142     2.2911 
   H  51    1.2399     2.2910     2.4531     1.6639     0.5374     1.4143 
   H  52    6.4602     4.9349     5.0814     5.9343     7.2111     7.2810 
   H  53    6.6887     5.0814     5.3689     6.1823     7.2474     7.2111 
   H  54    7.5243     5.9343     6.1823     7.0110     8.1202     8.0878 
   H  55    8.6556     7.2111     7.2474     8.1202     9.5248     9.6269 
   H  56    8.6252     7.2810     7.2111     8.0878     9.6269     9.8066 
   H  57    7.7484     6.4139     6.3344     7.2111     8.7626     8.9597 
   H  58    8.0407     6.4602     6.6887     7.5242     8.6555     8.6252 
   H  59    8.8886     7.3218     7.5241     8.3682     9.5294     9.5018 
   H  60    8.7178     7.2208     7.3216     8.1865     9.5017     9.5549 
   H  61    5.1260     3.5026     4.1884     4.7420     5.0941     4.8120 
   H  62    4.1593     3.3403     2.8494     3.6524     5.5371     6.0149 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.4531     0.0000 
   H  51    1.6640     0.8768     0.0000 
   H  52    6.4139     7.3218     7.2208     0.0000 
   H  53    6.3344     7.5241     7.3217     0.8768     0.0000 
   H  54    7.2111     8.3682     8.1866     1.2400     0.8769     0.0000 
   H  55    8.7626     9.5294     9.5018     2.3532     2.6924     2.0000 
   H  56    8.9597     9.5018     9.5549     2.6924     3.2401     2.6924 
   H  57    8.1192     8.6251     8.6835     2.0000     2.6923     2.3532 
   H  58    7.7484     8.8885     8.7178     1.6639     1.4143     0.5374 
   H  59    8.6251     9.7416     9.5860     2.4531     2.2911     1.4142 
   H  60    8.6835     9.5860     9.5091     2.2910     2.4531     1.6639 
   H  61    3.9664     5.8050     5.3313     3.3403     2.8494     3.6524 
   H  62    5.3364     5.0000     5.2951     3.5026     4.1884     4.7420 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    0.8769     0.0000 
   H  57    1.2400     0.8769     0.0000 
   H  58    1.6639     2.4531     2.2910     0.0000 
   H  59    1.4142     2.2911     2.4531     0.8768     0.0000 
   H  60    0.5373     1.4142     1.6639     1.2399     0.8769     0.0000 
   H  61    5.5371     6.0149     5.3364     4.1593     5.0000     5.2951 
   H  62    5.0941     4.8120     3.9664     5.1259     5.8050     5.3312 

              H  61      H  62
              ----------------------
   H  61    0.0000 
   H  62    4.7432     0.0000 



ATOMIC CHARGES
   O   1   -0.5064657690
   O   2   -0.5064657690
   C   3   -0.0058216594
   C   4   -0.0058216594
   C   5   -0.0388182500
   C   6   -0.0388182500
   C   7   -0.0369182410
   C   8   -0.0369182410
   C   9    0.0031546166
   C  10    0.0031546166
   C  11   -0.0556556639
   C  12   -0.0556556639
   C  13   -0.0556556639
   C  14   -0.0556556639
   C  15    0.1210335254
   C  16    0.1210335254
   C  17   -0.0127349957
   C  18   -0.0127349957
   C  19   -0.0600352642
   C  20   -0.0600352642
   C  21   -0.0600352642
   C  22   -0.0600352642
   C  23   -0.0600352642
   C  24   -0.0600352642
   H  25    0.0278671945
   H  26    0.0278671945
   H  27    0.0278671945
   H  28    0.0278671945
   H  29    0.0238141334
   H  30    0.0238141334
   H  31    0.0238141334
   H  32    0.0238141334
   H  33    0.0238141334
   H  34    0.0238141334
   H  35    0.0238141334
   H  36    0.0238141334
   H  37    0.0238141334
   H  38    0.0238141334
   H  39    0.0238141334
   H  40    0.0238141334
   H  41    0.0658089352
   H  42    0.0658089352
   H  43    0.0234905283
   H  44    0.0234905283
   H  45    0.0234905283
   H  46    0.0234905283
   H  47    0.0234905283
   H  48    0.0234905283
   H  49    0.0234905283
   H  50    0.0234905283
   H  51    0.0234905283
   H  52    0.0234905283
   H  53    0.0234905283
   H  54    0.0234905283
   H  55    0.0234905283
   H  56    0.0234905283
   H  57    0.0234905283
   H  58    0.0234905283
   H  59    0.0234905283
   H  60    0.0234905283
   H  61    0.2921450144
   H  62    0.2921450144


BOND ANGLES
  15    1   61  Car   O3   HO    120.002
  16    2   62  Car   O3   HO    120.000
   5    3    9   C3   C3  Car    179.974
   5    3   11   C3   C3   C3     90.000
   5    3   12   C3   C3   C3     90.000
   9    3   11  Car   C3   C3     90.000
   9    3   12  Car   C3   C3     90.000
  11    3   12   C3   C3   C3    179.974
   6    4   10   C3   C3  Car    179.974
   6    4   13   C3   C3   C3     90.000
   6    4   14   C3   C3   C3     90.000
  10    4   13  Car   C3   C3     90.000
  10    4   14  Car   C3   C3     90.000
  13    4   14   C3   C3   C3    179.974
   3    5    7   C3   C3   C3    120.001
   3    5   25   C3   C3   HC    160.004
   3    5   26   C3   C3   HC     79.997
   7    5   25   C3   C3   HC     79.995
   7    5   26   C3   C3   HC    160.002
  25    5   26   HC   C3   HC     80.007
   4    6    8   C3   C3   C3    120.001
   4    6   27   C3   C3   HC    159.996
   4    6   28   C3   C3   HC     79.997
   8    6   27   C3   C3   HC     80.004
   8    6   28   C3   C3   HC    160.002
  27    6   28   HC   C3   HC     79.999
   5    7   19   C3   C3   C3    179.974
   5    7   20   C3   C3   C3     90.000
   5    7   21   C3   C3   C3     90.000
  19    7   20   C3   C3   C3     90.003
  19    7   21   C3   C3   C3     89.997
  20    7   21   C3   C3   C3    179.974
   6    8   22   C3   C3   C3    179.974
   6    8   23   C3   C3   C3     90.000
   6    8   24   C3   C3   C3     90.000
  22    8   23   C3   C3   C3     90.000
  22    8   24   C3   C3   C3     90.000
  23    8   24   C3   C3   C3    179.974
   3    9   15   C3  Car  Car    120.001
   3    9   17   C3  Car  Car    120.001
  15    9   17  Car  Car  Car    119.999
   4   10   16   C3  Car  Car    120.001
   4   10   18   C3  Car  Car    120.001
  16   10   18  Car  Car  Car    119.999
   3   11   29   C3   C3   HC     90.000
   3   11   30   C3   C3   HC    179.974
   3   11   31   C3   C3   HC     90.000
  29   11   30   HC   C3   HC     90.000
  29   11   31   HC   C3   HC    179.974
  30   11   31   HC   C3   HC     90.000
   3   12   32   C3   C3   HC     90.000
   3   12   33   C3   C3   HC    179.974
   3   12   34   C3   C3   HC     90.000
  32   12   33   HC   C3   HC     90.000
  32   12   34   HC   C3   HC    179.974
  33   12   34   HC   C3   HC     90.000
   4   13   35   C3   C3   HC     90.000
   4   13   36   C3   C3   HC    179.974
   4   13   37   C3   C3   HC     90.000
  35   13   36   HC   C3   HC     90.000
  35   13   37   HC   C3   HC    179.974
  36   13   37   HC   C3   HC     90.000
   4   14   38   C3   C3   HC     90.000
   4   14   39   C3   C3   HC    179.974
   4   14   40   C3   C3   HC     90.000
  38   14   39   HC   C3   HC     90.000
  38   14   40   HC   C3   HC    179.974
  39   14   40   HC   C3   HC     90.000
   1   15    9   O3  Car  Car    119.999
   1   15   18   O3  Car  Car    120.001
   9   15   18  Car  Car  Car    120.001
   2   16   10   O3  Car  Car    120.001
   2   16   17   O3  Car  Car    119.998
  10   16   17  Car  Car  Car    120.001
   9   17   16  Car  Car  Car    120.001
   9   17   41  Car  Car   HC    120.002
  16   17   41  Car  Car   HC    119.997
  10   18   15  Car  Car  Car    120.001
  10   18   42  Car  Car   HC    120.002
  15   18   42  Car  Car   HC    119.997
   7   19   43   C3   C3   HC     90.004
   7   19   50   C3   C3   HC    179.974
   7   19   51   C3   C3   HC     89.996
  43   19   50   HC   C3   HC     90.000
  43   19   51   HC   C3   HC    179.974
  50   19   51   HC   C3   HC     90.000
   7   20   47   C3   C3   HC     89.996
   7   20   48   C3   C3   HC    179.974
   7   20   49   C3   C3   HC     89.999
  47   20   48   HC   C3   HC     90.000
  47   20   49   HC   C3   HC    179.974
  48   20   49   HC   C3   HC     90.005
   7   21   44   C3   C3   HC     90.001
   7   21   45   C3   C3   HC    179.974
   7   21   46   C3   C3   HC     90.004
  44   21   45   HC   C3   HC     89.995
  44   21   46   HC   C3   HC    179.974
  45   21   46   HC   C3   HC     90.000
   8   22   58   C3   C3   HC     90.001
   8   22   59   C3   C3   HC    179.974
   8   22   60   C3   C3   HC     89.999
  58   22   59   HC   C3   HC     89.995
  58   22   60   HC   C3   HC    179.974
  59   22   60   HC   C3   HC     90.005
   8   23   55   C3   C3   HC     89.996
   8   23   56   C3   C3   HC    179.974
   8   23   57   C3   C3   HC     89.999
  55   23   56   HC   C3   HC     90.000
  55   23   57   HC   C3   HC    179.974
  56   23   57   HC   C3   HC     90.005
   8   24   52   C3   C3   HC     90.001
   8   24   53   C3   C3   HC    179.974
   8   24   54   C3   C3   HC     90.004
  52   24   53   HC   C3   HC     89.995
  52   24   54   HC   C3   HC    179.974
  53   24   54   HC   C3   HC     90.000


TORSION ANGLES
  61    1   15    9    179.974
  61    1   15   18      0.026
  62    2   16   10    179.974
  62    2   16   17      0.026
   9    3    5    7    180.000
   9    3    5   25    180.000
   9    3    5   26    180.000
  11    3    5    7      0.026
  11    3    5   25    179.974
  11    3    5   26    179.974
  12    3    5    7    179.974
  12    3    5   25      0.026
  12    3    5   26      0.026
   5    3    9   15    180.000
   5    3    9   17    180.000
  11    3    9   15    179.974
  11    3    9   17      0.026
  12    3    9   15      0.026
  12    3    9   17    179.974
   5    3   11   29    179.974
   5    3   11   30    180.000
   5    3   11   31      0.026
   9    3   11   29      0.026
   9    3   11   30    180.000
   9    3   11   31    179.974
  12    3   11   29    180.000
  12    3   11   30    180.000
  12    3   11   31    180.000
   5    3   12   32      0.026
   5    3   12   33    180.000
   5    3   12   34    179.974
   9    3   12   32    179.974
   9    3   12   33    180.000
   9    3   12   34      0.026
  11    3   12   32    180.000
  11    3   12   33    180.000
  11    3   12   34    180.000
  10    4    6    8    180.000
  10    4    6   27    180.000
  10    4    6   28    180.000
  13    4    6    8      0.026
  13    4    6   27    179.974
  13    4    6   28    179.974
  14    4    6    8    179.974
  14    4    6   27      0.026
  14    4    6   28      0.026
   6    4   10   16    180.000
   6    4   10   18    180.000
  13    4   10   16    179.974
  13    4   10   18      0.026
  14    4   10   16      0.026
  14    4   10   18    179.974
   6    4   13   35    179.974
   6    4   13   36    180.000
   6    4   13   37      0.026
  10    4   13   35      0.026
  10    4   13   36    180.000
  10    4   13   37    179.974
  14    4   13   35    180.000
  14    4   13   36    180.000
  14    4   13   37    180.000
   6    4   14   38      0.026
   6    4   14   39    180.000
   6    4   14   40    179.974
  10    4   14   38    179.974
  10    4   14   39    180.000
  10    4   14   40      0.026
  13    4   14   38    180.000
  13    4   14   39    180.000
  13    4   14   40    180.000
   3    5    7   19      0.026
   3    5    7   20    179.974
   3    5    7   21      0.026
  25    5    7   19    179.974
  25    5    7   20      0.026
  25    5    7   21    179.974
  26    5    7   19    179.974
  26    5    7   20      0.026
  26    5    7   21    179.974
   4    6    8   22      0.026
   4    6    8   23    179.974
   4    6    8   24      0.026
  27    6    8   22    179.974
  27    6    8   23      0.026
  27    6    8   24    179.974
  28    6    8   22    179.974
  28    6    8   23      0.026
  28    6    8   24    179.974
   5    7   19   43      0.026
   5    7   19   50    179.974
   5    7   19   51    179.974
  20    7   19   43    179.974
  20    7   19   50      0.026
  20    7   19   51      0.026
  21    7   19   43      0.026
  21    7   19   50    179.974
  21    7   19   51    179.974
   5    7   20   47    179.974
   5    7   20   48    179.974
   5    7   20   49      0.026
  19    7   20   47      0.026
  19    7   20   48      0.026
  19    7   20   49    179.974
  21    7   20   47    179.974
  21    7   20   48    179.974
  21    7   20   49      0.026
   5    7   21   44      0.026
   5    7   21   45      0.026
   5    7   21   46    179.974
  19    7   21   44    179.974
  19    7   21   45    179.974
  19    7   21   46      0.026
  20    7   21   44      0.026
  20    7   21   45      0.026
  20    7   21   46    179.974
   6    8   22   58      0.026
   6    8   22   59      0.026
   6    8   22   60    179.974
  23    8   22   58    179.974
  23    8   22   59    179.974
  23    8   22   60      0.026
  24    8   22   58      0.026
  24    8   22   59      0.026
  24    8   22   60    179.974
   6    8   23   55    179.974
   6    8   23   56    179.974
   6    8   23   57      0.026
  22    8   23   55      0.026
  22    8   23   56      0.026
  22    8   23   57    179.974
  24    8   23   55    179.974
  24    8   23   56    179.974
  24    8   23   57      0.026
   6    8   24   52      0.026
   6    8   24   53      0.026
   6    8   24   54    179.974
  22    8   24   52    179.974
  22    8   24   53    179.974
  22    8   24   54      0.026
  23    8   24   52      0.026
  23    8   24   53      0.026
  23    8   24   54    179.974
   3    9   15    1      0.026
   3    9   15   18    179.974
  17    9   15    1    179.974
  17    9   15   18      0.026
   3    9   17   16    179.974
   3    9   17   41      0.026
  15    9   17   16      0.026
  15    9   17   41    179.974
   4   10   16    2      0.026
   4   10   16   17    179.974
  18   10   16    2    179.974
  18   10   16   17      0.026
   4   10   18   15    179.974
   4   10   18   42      0.026
  16   10   18   15      0.026
  16   10   18   42    179.974
   1   15   18   10    179.974
   1   15   18   42      0.026
   9   15   18   10      0.026
   9   15   18   42    179.974
   2   16   17    9    179.974
   2   16   17   41      0.026
  10   16   17    9      0.026
  10   16   17   41    179.974